[(2-aminobutyl)sulfanyl]benzene

• ChemBase ID: 242609
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: S(c1ccccc1)CC(N)CC
• Canonical SMILES: CCC(CSc1ccccc1)N
• InChI: InChI=1S/C10H15NS/c1-2-9(11)8-12-10-6-4-3-5-7-10/h3-7,9H,2,8,11H2,1H3
• InChIKey: YEELLYVNKHEHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-aminobutyl)sulfanyl]benzene
• IUPAC Traditional name: [(2-aminobutyl)sulfanyl]benzene
• Synonyms: [(2-aminobutyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD20373462
• PubChem SID: 164298519
• PubChem CID: 24973194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5269377
• LogD (pH = 7.4): 0.16401355
• Log P: 2.4838912
• Molar Refractivity: 55.9127 cm^3
• Polarizability: 22.31212 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.581

Product Information

• Purity: 95%